Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T52189 | Target Info | |||
| Target Name | ATP-citrate synthase (ACLY) | ||||
| Synonyms | Citrate cleavage enzyme; ATP-citrate (pro-S-)-lyase; ACL | ||||
| Target Type | Successful Target | ||||
| Gene Name | ACLY | ||||
| Biochemical Class | Acyltransferase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Adenine | Ligand Info | |||||
| Structure Description | TEV Cleaved Human ATP Citrate Lyase Bound to 4S hydroxycitrate | PDB:5TDF | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [1] |
| PDB Sequence |
SAKAISEQTG
11 KELLYKFICT21 TSAIQNRFKY31 ARVTPDTDWA41 RLLQDHPWLL51 SQNLVVKPDQ 61 LIKRRGKLGL71 VGVNLTLDGV81 KSWLKPRLGQ91 EATVGKATGF101 LKNFLIEPFV 111 PHSQAEEFYV121 CIYATREGDY131 VLFHHEGGAQ150 KLLVGVDEKL160 NPEDIKKHLL 170 VHAPEDKKEI180 LASFISGLFN190 FYEDLYFTYL200 EINPLVVTKD210 GVYVLDLAAK 220 VDATADYICK230 VKWGDIEFPP240 PFGREAYPEE250 AYIADLDAKS260 GASLKLTLLN 270 PKGRIWTMVA280 GGGASVVYSD290 TICDLGGVNE300 LANYGEYSGA310 PSEQQTYDYA 320 KTILSLMTRE330 KHPDGKILII340 GGSIANFTNV350 AATFKGIVRA360 IRDYQGPLKE 370 HEVTIFVRRG380 GPNYQEGLRV390 MGEVGKTTGI400 PIHVFGTETH410 MTAIVGMALG 420 HRPIPENLYF430 Q
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| Ligand Name: Adenosine | Ligand Info | |||||
| Structure Description | TEV Cleaved Human ATP Citrate Lyase Bound to Tartrate and ADP | PDB:5TDZ | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [1] |
| PDB Sequence |
SAKAISEQTG
11 KELLYKFICT21 TSAIQNRFKY31 ARVTPDTDWA41 RLLQDHPWLL51 SQNLVVKPDQ 61 LIKRRGKLGL71 VGVNLTLDGV81 KSWLKPRLGQ91 EATVGKATGF101 LKNFLIEPFV 111 PHSQAEEFYV121 CIYATREGDY131 VLFHHAQKLL153 VGVDEKLNPE163 DIKKHLLVHA 173 PEDKKEILAS183 FISGLFNFYE193 DLYFTYLEIN203 PLVVTKDGVY213 VLDLAAKVDA 223 TADYICKVKW233 GDIEFPPPFG243 REAYPEEAYI253 ADLDAKSGAS263 LKLTLLNPKG 273 RIWTMVAGGG283 ASVVYSDTIC293 DLGGVNELAN303 YGEYSGAPSE313 QQTYDYAKTI 323 LSLMTREKHP333 DGKILIIGGS343 IANFTNVAAT353 FKGIVRAIRD363 YQGPLKEHEV 373 TIFVRRGGPN383 YQEGLRVMGE393 VGKTTGIPIH403 VFGTETHMTA413 IVGMALGHRP 423 IPENLYFQ
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: (-)-Hydroxycitrate | Ligand Info | |||||
| Structure Description | TEV Cleaved Human ATP Citrate Lyase Bound to 4S hydroxycitrate | PDB:5TDF | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [1] |
| PDB Sequence |
> Chain A
SAKAISEQTG 11 KELLYKFICT21 TSAIQNRFKY31 ARVTPDTDWA41 RLLQDHPWLL51 SQNLVVKPDQ 61 LIKRRGKLGL71 VGVNLTLDGV81 KSWLKPRLGQ91 EATVGKATGF101 LKNFLIEPFV 111 PHSQAEEFYV121 CIYATREGDY131 VLFHHEGGAQ150 KLLVGVDEKL160 NPEDIKKHLL 170 VHAPEDKKEI180 LASFISGLFN190 FYEDLYFTYL200 EINPLVVTKD210 GVYVLDLAAK 220 VDATADYICK230 VKWGDIEFPP240 PFGREAYPEE250 AYIADLDAKS260 GASLKLTLLN 270 PKGRIWTMVA280 GGGASVVYSD290 TICDLGGVNE300 LANYGEYSGA310 PSEQQTYDYA 320 KTILSLMTRE330 KHPDGKILII340 GGSIANFTNV350 AATFKGIVRA360 IRDYQGPLKE 370 HEVTIFVRRG380 GPNYQEGLRV390 MGEVGKTTGI400 PIHVFGTETH410 MTAIVGMALG 420 HRPIPENLYF430 Q> Chain B SKSTTLFSRH 496 TKAIVWGMQT506 RAVQGMLDFD516 YVCSRDEPSV526 AAMVYPFTGD536 HKQKFYWGHK 546 EILIPVFKNM556 ADAMRKHPEV566 DVLINFASLR576 SAYDSTMETM586 NYAQIRTIAI 596 IAEGIPEALT606 RKLIKKADQK616 GVTIIGPATV626 GGIKPGCFKI636 GNTGGMLDNI 646 LASKLYRPGS656 VAYVSRSGGM666 SNELNNIISR676 TTDGVYEGVA686 IGGDRYPGST 696 FMDHVLRYQD706 TPGVKMIVVL716 GEIGGTEEYK726 ICRGIKEGRL736 TKPIVCWCIG 746 TCATMFSSEV756 QFGAGACANQ767 ASETAVAKNQ777 ALKEAGVFVP787 RSFDELGEII 797 QSVYEDLVAN807 GVI
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7A3 or .7A32 or .7A33 or :37A3;style chemicals stick;color identity;select .A:280 or .A:281 or .A:282 or .A:307 or .A:308 or .A:309 or .A:310 or .A:342 or .A:343 or .A:344 or .A:345 or .A:346 or .A:347 or .A:348 or .A:379 or .B:626 or .B:664 or .B:665; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ALA280[A]
3.017
GLY281[A]
2.879
GLY282[A]
3.686
TYR307[A]
4.677
SER308[A]
2.369
GLY309[A]
2.123
ALA310[A]
3.338
GLY342[A]
4.945
SER343[A]
3.635
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: adenosine diphosphate | Ligand Info | |||||
| Structure Description | TEV Cleaved Human ATP Citrate Lyase Bound to 4S hydroxycitrate | PDB:5TDF | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [1] |
| PDB Sequence |
SAKAISEQTG
11 KELLYKFICT21 TSAIQNRFKY31 ARVTPDTDWA41 RLLQDHPWLL51 SQNLVVKPDQ 61 LIKRRGKLGL71 VGVNLTLDGV81 KSWLKPRLGQ91 EATVGKATGF101 LKNFLIEPFV 111 PHSQAEEFYV121 CIYATREGDY131 VLFHHEGGAQ150 KLLVGVDEKL160 NPEDIKKHLL 170 VHAPEDKKEI180 LASFISGLFN190 FYEDLYFTYL200 EINPLVVTKD210 GVYVLDLAAK 220 VDATADYICK230 VKWGDIEFPP240 PFGREAYPEE250 AYIADLDAKS260 GASLKLTLLN 270 PKGRIWTMVA280 GGGASVVYSD290 TICDLGGVNE300 LANYGEYSGA310 PSEQQTYDYA 320 KTILSLMTRE330 KHPDGKILII340 GGSIANFTNV350 AATFKGIVRA360 IRDYQGPLKE 370 HEVTIFVRRG380 GPNYQEGLRV390 MGEVGKTTGI400 PIHVFGTETH410 MTAIVGMALG 420 HRPIPENLYF430 Q
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ADP or .ADP2 or .ADP3 or :3ADP;style chemicals stick;color identity;select .A:8 or .A:27 or .A:56 or .A:58 or .A:63 or .A:64 or .A:65 or .A:66 or .A:67 or .A:68 or .A:72 or .A:74 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:113 or .A:118 or .A:139 or .A:203 or .A:204 or .A:215 or .A:216; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLU8
4.956
ASN27
4.873
VAL56
2.536
LYS58
2.088
ILE63
4.158
LYS64
4.259
ARG65
3.230
ARG66
1.576
GLY67
1.969
LYS68
3.933
VAL72
2.493
VAL74
3.387
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Coenzyme A | Ligand Info | |||||
| Structure Description | Structure of the citryl-CoA lyase core module of human ATP citrate lyase in complex with citrate and CoASH in space group C2221 | PDB:6HXM | ||||
| Method | X-ray diffraction | Resolution | 1.30 Å | Mutation | No | [2] |
| PDB Sequence |
MKPASFMTSI
844 CDERGQELIY854 AGMPITEVFK864 EEMGIGGVLG874 LLWFQKRLPK884 YSCQFIEMCL 894 MVTADHGPAV904 SGAHNTIICA914 RAGKDLVSSL924 TSGLLTIGDR934 FGGALDAAAK 944 MFSKAFDSGI954 IPMEFVNKMK964 KEGKLIMGIG974 HRVKSINNPD984 MRVQILKDYV 994 RQHFPATPLL1004 DYALEVEKIT1014 TSKKPNLILN1024 VDGLIGVAFV1034 DMLRNCGSFT 1044 REEADEYIDI1054 GALNGIFVLG1064 RSMGFIGHYL1074 DQKRLKQGLY1084 RHPWDDISYV 1094 LPE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .COA or .COA2 or .COA3 or :3COA;style chemicals stick;color identity;select .A:933 or .A:934 or .A:935 or .A:936 or .A:937 or .A:938 or .A:964 or .A:968 or .A:969 or .A:970 or .A:971 or .A:972 or .A:973 or .A:974 or .A:975 or .A:976 or .A:1018 or .A:1020 or .A:1021 or .A:1024 or .A:1025 or .A:1026 or .A:1027; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ASP933
2.680
ARG934
2.059
PHE935
2.321
GLY936
2.377
GLY937
4.337
ALA938
2.864
LYS964
2.189
LYS968
4.540
LEU969
2.448
ILE970
1.851
MET971
2.572
GLY972
1.995
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Acetyl CoA | Ligand Info | |||||
| Structure Description | Citryl-CoA lyase module of human ATP citrate lyase in complex with (3S)-citryl-CoA. | PDB:6Z2H | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [3] |
| PDB Sequence |
SHMKPASFMT
842 SICDERGQEL852 IYAGMPITEV862 FKEEMGIGGV872 LGLLWFQKRL882 PKYSCQFIEM 892 CLMVTADHGP902 AVSGAHNTII912 CARAGKDLVS922 SLTSGLLTIG932 DRFGGALDAA 942 AKMFSKAFDS952 GIIPMEFVNK962 MKKEGKLIMG972 IGHRVKSINN982 PDMRVQILKD 992 YVRQHFPATP1002 LLDYALEVEK1012 ITTSKKPNLI1022 LNVDGLIGVA1032 FVDMLRNCGS 1042 FTREEADEYI1052 DIGALNGIFV1062 LGRSMGFIGH1072 YLDQKRLKQG1082 LYRHPWDDIS 1092 YVLP
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ACO or .ACO2 or .ACO3 or :3ACO;style chemicals stick;color identity;select .A:933 or .A:934 or .A:935 or .A:936 or .A:938 or .A:968 or .A:969 or .A:970 or .A:971 or .A:972 or .A:973 or .A:974 or .A:975 or .A:976 or .A:986 or .A:1018 or .A:1020 or .A:1021 or .A:1024 or .A:1025 or .A:1026 or .A:1061 or .A:1065; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ASP933
3.224
ARG934
3.318
PHE935
2.917
GLY936
2.326
ALA938
3.106
LYS968
4.586
LEU969
2.676
ILE970
2.113
MET971
3.339
GLY972
2.040
ILE973
2.769
GLY974
2.336
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: (2S)-2-hydroxy-2-[2-oxo-2-(phosphonooxy)ethyl]butanedioic acid | Ligand Info | |||||
| Structure Description | Structure of human ATP citrate lyase E599Q mutant in complex with Mg2+, citrate, ATP and CoA | PDB:6UUW | ||||
| Method | Electron microscopy | Resolution | 2.85 Å | Mutation | Yes | [4] |
| PDB Sequence |
SAKAISEQTG
11 KELLYKFICT21 TSAIQNRFKY31 ARVTPDTDWA41 RLLQDHPWLL51 SQNLVVKPDQ 61 LIKRRGKLGL71 VGVNLTLDGV81 KSWLKPRLGQ91 EATVGKATGF101 LKNFLIEPFV 111 PHSQAEEFYV121 CIYATREGDY131 VLFHHEGGAQ150 KLLVGVDEKL160 NPEDIKKHLL 170 VHAPEDKKEI180 LASFISGLFN190 FYEDLYFTYL200 EINPLVVTKD210 GVYVLDLAAK 220 VDATADYICK230 VKWGDIEFPP240 PFGREAYPEE250 AYIADLDAKS260 GASLKLTLLN 270 PKGRIWTMVA280 GGGASVVYSD290 TICDLGGVNE300 LANYGEYSGA310 PSEQQTYDYA 320 KTILSLMTRE330 KHPDGKILII340 GGSIANFTNV350 AATFKGIVRA360 IRDYQGPLKE 370 HEVTIFVRRG380 GPNYQEGLRV390 MGEVGKTTGI400 PIHVFGTETH410 MTAIVGMALG 420 HRPIPNQPPT430 AGKSTTLFSR495 HTKAIVWGMQ505 TRAVQGMLDF515 DYVCSRDEPS 525 VAAMVYPFTG535 DHKQKFYWGH545 KEILIPVFKN555 MADAMRKHPE565 VDVLINFASL 575 RSAYDSTMET585 MNYAQIRTIA595 IIAQGIPEAL605 TRKLIKKADQ615 KGVTIIGPAT 625 VGGIKPGCFK635 IGNTGGMLDN645 ILASKLYRPG655 SVAYVSRSGG665 MSNELNNIIS 675 RTTDGVYEGV685 AIGGDRYPGS695 TFMDHVLRYQ705 DTPGVKMIVV715 LGEIGGTEEY 725 KICRGIKEGR735 LTKPIVCWCI745 GTCATMFSSE755 VQFGHAGACA765 NQASETAVAK 775 NQALKEAGVF785 VPRSFDELGE795 IIQSVYEDLV805 ANGVIVPAQE815 VPPPTVPMDY 825 SWARELGLIR835 KPASFMTSIC845 DERGQELIYA855 GMPITEVFKE865 EMGIGGVLGL 875 LWFQKRLPKY885 SCQFIEMCLM895 VTADHGPAVS905 GAHNTIICAR915 AGKDLVSSLT 925 SGLLTIGDRF935 GGALDAAAKM945 FSKAFDSGII955 PMEFVNKMKK965 EGKLIMGIGH 975 RVKSINNPDM985 RVQILKDYVR995 QHFPATPLLD1005 YALEVEKITT1015 SKKPNLILNV 1025 DGLIGVAFVD1035 MLRNCGSFTR1045 EEADEYIDIG1055 ALNGIFVLGR1065 SMGFIGHYLD 1075 QKRLKQGLYR1085 HPWDDISYVL1095 PEHM
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Y2A or .Y2A2 or .Y2A3 or :3Y2A;style chemicals stick;color identity;select .A:280 or .A:281 or .A:282 or .A:283 or .A:284 or .A:307 or .A:308 or .A:309 or .A:310 or .A:343 or .A:344 or .A:345 or .A:346 or .A:347 or .A:348 or .A:379 or .A:624 or .A:626 or .A:663 or .A:664 or .A:665 or .A:666 or .A:760; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ALA280
3.668
GLY281
3.830
GLY282
2.888
GLY283
3.308
ALA284
4.448
TYR307
4.427
SER308
3.499
GLY309
3.665
ALA310
4.242
SER343
3.890
ILE344
4.473
ALA345
3.797
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| Ligand Name: Methyl 3-chloro-5-(N-(4,6-difluoro-[1,1'-biphenyl]-3-yl)sulfamoyl)-4-hydroxybenzoate | Ligand Info | |||||
| Structure Description | Cryo-EM structure of human ATP-citrate lyase in complex with inhibitor NDI-091143 | PDB:6O0H | ||||
| Method | Electron microscopy | Resolution | 3.67 Å | Mutation | No | [5] |
| PDB Sequence |
SAKAISEQTG
11 KELLYKFICT21 TSAIQNRFKY31 ARVTPDTDWA41 RLLQDHPWLL51 SQNLVVKPDQ 61 LIKRRGKLGL71 VGVNLTLDGV81 KSWLKPRLGQ91 EATVGKATGF101 LKNFLIEPFV 111 PHSQAEEFYV121 CIYATREGDY131 VLFHHEGGVD141 VGDVDAKAQK151 LLVGVDEKLN 161 PEDIKKHLLV171 HAPEDKKEIL181 ASFISGLFNF191 YEDLYFTYLE201 INPLVVTKDG 211 VYVLDLAAKV221 DATADYICKV231 KWGDIEFPPP241 FGREAYPEEA251 YIADLDAKSG 261 ASLKLTLLNP271 KGRIWTMVAG281 GGASVVYSDT291 ICDLGGVNEL301 ANYGEYSGAP 311 SEQQTYDYAK321 TILSLMTREK331 HPDGKILIIG341 GSIANFTNVA351 ATFKGIVRAI 361 RDYQGPLKEH371 EVTIFVRRGG381 PNYQEGLRVM391 GEVGKTTGIP401 IHVFGTETHM 411 TAIVGMALGH421 RPIPGKSTTL492 FSRHTKAIVW502 GMQTRAVQGM512 LDFDYVCSRD 522 EPSVAAMVYP532 FTGDHKQKFY542 WGHKEILIPV552 FKNMADAMRK562 HPEVDVLINF 572 ASLRSAYDST582 METMNYAQIR592 TIAIIAEGIP602 EALTRKLIKK612 ADQKGVTIIG 622 PATVGGIKPG632 CFKIGNTGGM642 LDNILASKLY652 RPGSVAYVSR662 SGGMSNELNN 672 IISRTTDGVY682 EGVAIGGDRY692 PGSTFMDHVL702 RYQDTPGVKM712 IVVLGEIGGT 722 EEYKICRGIK732 EGRLTKPIVC742 WCIGTCATMF752 QASETAVAKN776 QALKEAGVFV 786 PRSFDELGEI796 IQSVYEDLVA806 NGVIVPAQEV816 PPPTVPMDYS826 WARELGLIRK 836 PASFMTSICD846 ERGQELIYAG856 MPITEVFKEE866 MGIGGVLGLL876 WFQKRLPKYS 886 CQFIEMCLMV896 TADHGPAVSG906 AHNTIICARA916 GKDLVSSLTS926 GLLTIGDRFG 936 GALDAAAKMF946 SKAFDSGIIP956 MEFVNKMKKE966 GKLIMGIGHR976 VKSINNPDMR 986 VQILKDYVRQ996 HFPATPLLDY1006 ALEVEKITTS1016 KKPNLILNVD1026 GLIGVAFVDM 1036 LRNCGSFTRE1046 EADEYIDIGA1056 LNGIFVLGRS1066 MGFIGHYLDQ1076 KRLKQGLYRH 1086 PWDDISYVLP1096 EHM
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LBG or .LBG2 or .LBG3 or :3LBG;style chemicals stick;color identity;select .A:278 or .A:279 or .A:280 or .A:307 or .A:316 or .A:340 or .A:341 or .A:342 or .A:343 or .A:344 or .A:347 or .A:349 or .A:350 or .A:353 or .A:354 or .A:357 or .A:377 or .A:378 or .A:379 or .A:380 or .A:381 or .A:382 or .A:384; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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MET278
3.482
VAL279
4.426
ALA280
3.662
TYR307
3.447
THR316
3.794
ILE340
3.460
GLY341
3.468
GLY342
2.871
SER343
3.621
ILE344
3.801
PHE347
3.784
ASN349
3.774
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| Ligand Name: 1-Phosphono-L-histidine | Ligand Info | |||||
| Structure Description | TEV Cleaved Human ATP Citrate Lyase Bound to 4S hydroxycitrate | PDB:5TDF | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [1] |
| PDB Sequence |
> Chain A
SAKAISEQTG 11 KELLYKFICT21 TSAIQNRFKY31 ARVTPDTDWA41 RLLQDHPWLL51 SQNLVVKPDQ 61 LIKRRGKLGL71 VGVNLTLDGV81 KSWLKPRLGQ91 EATVGKATGF101 LKNFLIEPFV 111 PHSQAEEFYV121 CIYATREGDY131 VLFHHEGGAQ150 KLLVGVDEKL160 NPEDIKKHLL 170 VHAPEDKKEI180 LASFISGLFN190 FYEDLYFTYL200 EINPLVVTKD210 GVYVLDLAAK 220 VDATADYICK230 VKWGDIEFPP240 PFGREAYPEE250 AYIADLDAKS260 GASLKLTLLN 270 PKGRIWTMVA280 GGGASVVYSD290 TICDLGGVNE300 LANYGEYSGA310 PSEQQTYDYA 320 KTILSLMTRE330 KHPDGKILII340 GGSIANFTNV350 AATFKGIVRA360 IRDYQGPLKE 370 HEVTIFVRRG380 GPNYQEGLRV390 MGEVGKTTGI400 PIHVFGTETH410 MTAIVGMALG 420 HRPIPENLYF430 Q> Chain B SKSTTLFSRH 496 TKAIVWGMQT506 RAVQGMLDFD516 YVCSRDEPSV526 AAMVYPFTGD536 HKQKFYWGHK 546 EILIPVFKNM556 ADAMRKHPEV566 DVLINFASLR576 SAYDSTMETM586 NYAQIRTIAI 596 IAEGIPEALT606 RKLIKKADQK616 GVTIIGPATV626 GGIKPGCFKI636 GNTGGMLDNI 646 LASKLYRPGS656 VAYVSRSGGM666 SNELNNIISR676 TTDGVYEGVA686 IGGDRYPGST 696 FMDHVLRYQD706 TPGVKMIVVL716 GEIGGTEEYK726 ICRGIKEGRL736 TKPIVCWCIG 746 TCATMFSSEV756 QFGAGACANQ767 ASETAVAKNQ777 ALKEAGVFVP787 RSFDELGEII 797 QSVYEDLVAN807 GVI
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NEP or .NEP2 or .NEP3 or :3NEP;style chemicals stick;color identity;select .A:2 or .A:281 or .A:282 or .A:283 or .A:284 or .B:599 or .B:624 or .B:625 or .B:662 or .B:663 or .B:664 or .B:665 or .B:666 or .B:688 or .B:689 or .B:690 or .B:718 or .B:745 or .B:757 or .B:758 or .B:759 or .B:761 or .B:762 or .B:763; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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SER2[A]
4.745
GLY281[A]
4.278
GLY282[A]
2.553
GLY283[A]
2.036
ALA284[A]
4.425
GLU599[B]
3.869
ALA624[B]
4.656
THR625[B]
4.996
ARG662[B]
3.336
SER663[B]
1.849
GLY664[B]
2.222
GLY665[B]
3.709
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 3-C-Carboxy-2-Deoxy-L-Threo-Pentaric Acid | Ligand Info | |||||
| Structure Description | TEV Cleaved Human ATP Citrate Lyase Bound to 4R-Hydroxycitrate and ADP | PDB:5TDM | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [1] |
| PDB Sequence |
> Chain A
SAKAISEQTG 11 KELLYKFICT21 TSAIQNRFKY31 ARVTPDTDWA41 RLLQDHPWLL51 SQNLVVKPDQ 61 LIKRRGKLGL71 VGVNLTLDGV81 KSWLKPRLGQ91 EATVGKATGF101 LKNFLIEPFV 111 PHSQAEEFYV121 CIYATREGDY131 VLFHHEGGVD141 VGAKAQKLLV154 GVDEKLNPED 164 IKKHLLVHAP174 EDKKEILASF184 ISGLFNFYED194 LYFTYLEINP204 LVVTKDGVYV 214 LDLAAKVDAT224 ADYICKVKWG234 DIEFPPPFGR244 EAYPEEAYIA254 DLDAKSGASL 264 KLTLLNPKGR274 IWTMVAGGGA284 SVVYSDTICD294 LGGVNELANY304 GEYSGAPSEQ 314 QTYDYAKTIL324 SLMTREKHPD334 GKILIIGGSI344 ANFTNVAATF354 KGIVRAIRDY 364 QGPLKEHEVT374 IFVRRGGPNY384 QEGLRVMGEV394 GKTTGIPIHV404 FGTETHMTAI 414 VGMALGHRPI424 PENLYFQ> Chain B KSTTLFSRHT 497 KAIVWGMQTR507 AVQGMLDFDY517 VCSRDEPSVA527 AMVYPFTGDH537 KQKFYWGHKE 547 ILIPVFKNMA557 DAMRKHPEVD567 VLINFASLRS577 AYDSTMETMN587 YAQIRTIAII 597 AEGIPEALTR607 KLIKKADQKG617 VTIIGPATVG627 GIKPGCFKIG637 NTGGMLDNIL 647 ASKLYRPGSV657 AYVSRSGGMS667 NELNNIISRT677 TDGVYEGVAI687 GGDRYPGSTF 697 MDHVLRYQDT707 PGVKMIVVLG717 EIGGTEEYKI727 CRGIKEGRLT737 KPIVCWCIGT 747 CATMFSSEVQ757 FGAGACANQA768 SETAVAKNQA778 LKEAGVFVPR788 SFDELGEIIQ 798 SVYEDLVANG808 VI
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7A2 or .7A22 or .7A23 or :37A2;style chemicals stick;color identity;select .A:280 or .A:281 or .A:282 or .A:307 or .A:308 or .A:309 or .A:310 or .A:311 or .A:342 or .A:343 or .A:344 or .A:345 or .A:346 or .A:347 or .A:348 or .A:379 or .B:626 or .B:664 or .B:665; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ALA280[A]
2.998
GLY281[A]
2.793
GLY282[A]
3.802
TYR307[A]
4.410
SER308[A]
2.516
GLY309[A]
1.967
ALA310[A]
2.675
PRO311[A]
4.979
GLY342[A]
4.936
SER343[A]
3.866
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: (3S)-citryl-Coenzyme A | Ligand Info | |||||
| Structure Description | Citryl-CoA lyase module of human ATP citrate lyase in complex with (3S)-citryl-CoA. | PDB:6Z2H | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [3] |
| PDB Sequence |
SHMKPASFMT
842 SICDERGQEL852 IYAGMPITEV862 FKEEMGIGGV872 LGLLWFQKRL882 PKYSCQFIEM 892 CLMVTADHGP902 AVSGAHNTII912 CARAGKDLVS922 SLTSGLLTIG932 DRFGGALDAA 942 AKMFSKAFDS952 GIIPMEFVNK962 MKKEGKLIMG972 IGHRVKSINN982 PDMRVQILKD 992 YVRQHFPATP1002 LLDYALEVEK1012 ITTSKKPNLI1022 LNVDGLIGVA1032 FVDMLRNCGS 1042 FTREEADEYI1052 DIGALNGIFV1062 LGRSMGFIGH1072 YLDQKRLKQG1082 LYRHPWDDIS 1092 YVLP
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Q5B or .Q5B2 or .Q5B3 or :3Q5B;style chemicals stick;color identity;select .A:900 or .A:904 or .A:933 or .A:934 or .A:935 or .A:936 or .A:937 or .A:938 or .A:968 or .A:969 or .A:970 or .A:971 or .A:972 or .A:973 or .A:974 or .A:975 or .A:976 or .A:977 or .A:986 or .A:1018 or .A:1020 or .A:1021 or .A:1024 or .A:1025 or .A:1026 or .A:1061 or .A:1065; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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HIS900
1.877
VAL904
2.503
ASP933
3.181
ARG934
3.189
PHE935
2.361
GLY936
2.270
GLY937
4.796
ALA938
3.096
LYS968
4.731
LEU969
2.733
ILE970
2.184
MET971
3.307
GLY972
2.186
ILE973
2.856
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Binding of hydroxycitrate to human ATP-citrate lyase. Acta Crystallogr D Struct Biol. 2017 Aug 1;73(Pt 8):660-671. | ||||
| REF 2 | Structure of ATP citrate lyase and the origin of citrate synthase in the Krebs cycle. Nature. 2019 Apr;568(7753):571-575. | ||||
| REF 3 | Acetyl-CoA is produced by the citrate synthase homology module of ATP-citrate lyase. Nat Struct Mol Biol. 2021 Aug;28(8):636-638. | ||||
| REF 4 | Molecular basis for acetyl-CoA production by ATP-citrate lyase. Nat Struct Mol Biol. 2020 Jan;27(1):33-41. | ||||
| REF 5 | An allosteric mechanism for potent inhibition of human ATP-citrate lyase. Nature. 2019 Apr;568(7753):566-570. | ||||
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